List of Publications

 

Holger F. Bettinger, Ruhr-Universität Bochum, Germany

 

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Scientific Journals and Book Chapters

 

70.         The Borazine and Benzene Homo- and Heterodimers.

Bettinger, H. F.; Kar, T. 2008, submitted for publication.

 

69.         Noncovalent π-π Stacking and CH-π Interaction of Aromatics on the Surface of Single-Wall Carbon Nanotubes (SWNTs) - A MP2 Study.

Kar, T.; Bettinger, H. F.; Scheiner, S.; Roy, A. J. Phys. Chem. 2008, in press.

 

68.         Splitting of Dihydrogen Employing the Nitrogen Center of a Borylnitrene.

Bettinger, H. F.; Filthaus, M.; Neuhaus, P. 2008, submitted for publication.

 

67.         The Shapiro Reaction of Barrelene Derivatives: The Influence of Annelation on Acene Formation.

Bettinger, H. F.; Mondal, R.; Tönshoff, C. Org. Biomol. Chem. 2008, 6, 3000-3004.

 

66.         Metal-Free Conversion of Methane and Cycloalkanes to Amines or Amides Employing a Borylnitrene.

Bettinger, H. F.; Filthaus, M.; Bornemann, H.; Oppel, I. M. Angew. Chem. Int. Ed. 2008, 47, 4744-4747.

 

65.         Supramolecular structures and spontaneous resolution: the case of ortho substituted phenylboronic acids.

Filthaus, M.; Oppel, I. M.; Bettinger, H. F. Org. Biomol. Chem. 2008, 6, 1201-1207.

 

64.         A Reinvestigation of the Gas Phase Reaction of Boron Atoms, 11B(2Pj)/10B(2Pj) with Acetylene, C2H2(X1Σg+).

Zhang, F.; Gu, X.; Kaiser, R. I.; Bettinger, H. F. Chem. Phys. Lett. 2008, 450, 178-185.

 

63.         Singlet Diradical Character of Cyclacenes and Short Zigzag Nanotubes.

Chen, Z.; Jiang, D.; Lu, X.; Bettinger, H. F.; Dai, S.; Schleyer, P. v. R.; Houk, K. N. Org. Lett. 2007, 9, 5449-5452.

 

62.         Stable Photoinduced Charge Separation in Heptacene.

Bettinger, H. F.; Neckers, D. C.; Mondal, R. Chem. Commun. 2007, 2509-2511.

 

61.         Halogen-Metal Exchange in 1,2-Dibromobenzene and the possible Intermediacy of 1,2-Dilithiobenzene.

Bettinger, H. F.; Filthaus, M. J. Org. Chem. 2007, 72, 9750-9752.

 

60.         Reversible Formation of Organyl(oxo)boranes RBO (R = C6H5, CH3) from Boroxins: A Matrix Isolation Study.

Bettinger, H. F., Organometallics 2007, 26, 6263-6267.

 

59.         BN-Analogues of Vinylidene Transition Metal Complexes: The Borylnitrene Isomer

Bettinger, H. F.; Inorg. Chem. 2007, 46, 5188-5195.

 

58.         The Anions B24H233– and B36H344– from the Thermal Protolysis of B12H122–.

Paetzold, P.; Bettinger, H. F.; Volkov, O.; Z. Anorg. Allg. Chem. 2007, 633, 846-650.

 

57.         Dehydrophenylnitrenes: Matrix Isolation and Photochemical Rearrangements

Sander, W.; Winkler, M.; Cakir, B.; Grote, D.; Bettinger, H. F. J. Org. Chem. 2007, 72, 715-724.

 

56.         Investigation of Thermal Decomposition of the Titanium MOCVD Precursor [Ti(OiPr)2(thd)2], Employing Matrix Isolation-FTIR Technique.

Bhakta, R.; Bettinger, H. F.; Devi, A. Electro. Chem. Soc. Trans., 2007, 2, 89-104.

 

55.         Donor Stabilized Borylnitrene: A Highly Reactive BN Analogue of Vinylidene.

Bettinger, H. F.; Bornemann, H. J. Am. Chem. Soc. 2006, 128, 11128-11134.

 

54.         Dinitrogen Extrusion from Diazidophenylborane: Computational Analysis of C6H5BNx (x = 6, 4, 2) Isomers.

Bettinger, H. F. J. Organomet. Chem. 2006, 691, 4480-4485.

 

53.         The Addition of Dichlorocarbene to the Sidewalls of Single-Walled Carbon Nanotubes.

Bettinger, H. F. Chem. Eur. J. 2006, 12, 4372-4379.

 

52.         Phenylborylene: Direct Spectroscopic Characterization in Inert Gas Matrices.

Bettinger, H. F. J. Am. Chem. Soc. 2006, 128, 2534-2535.

 

51.         Thermolysis of Fluorinated Single-Walled Carbon Nanotubes: Identification of Gaseous Decomposition Products by Matrix Isolation Infrared Spectroscopy.

Bettinger, H. F.; Peng, H. J. Phys. Chem. B 2005, 109, 23218-23224.

 

50.         Generation of Iodobenzoborirene, a Boraaromatic Cyclopropabenzene Derivative.

Bettinger, H. F. Chem. Commun. 2005, 2756-2757.

 

49.         The Reactivity of Defects at the Sidewalls of Single-Walled Carbon Nanotubes: The Stone-Wales Defect.

Bettinger, H. F. J. Phys. Chem. B 2005, 109, 6922-6924.

 

48.         How good is Fluorine as a Hydrogen Bond Acceptor in Fluorinated Single-Walled Carbon Nanotubes?

Bettinger, H. F. Chem. Phys. Chem. 2005, 6, 1169-1174.

 

47.         MOCVD of TiO2 thin films and studies on the nature of molecular mechanisms involved in the decomposition of [Ti(OPri)2(tbaoac)2]

Bhakta, R.; Thomas, R.; Hipler, F.; Bettinger, H. F.; Müller, J.; Ehrhart, P.; Devi, A. J. Mater. Chem. 2004, 14, 3231-3238.

 

46.         The Reaction of Benzene and Boron Atom: Mechanism of Formation of Benzoborirene and Hydrogen Atom

Bettinger, H. F.; Kaiser, R. I. J. Phys. Chem. A 2004, 108, 4576-4586.

 

45.         Structural models of fluorine graphite intercalation compounds from density functional theory

Bettinger, H. F.; Kudin, K. N.; Scuseria, G. E. J. Phys. Chem. A 2004, 108, 3016-3018.

 

44.         Effects of finite carbon nanotube length on the sidewall addition of fluorine atom and methylene

Bettinger, H. F. Org. Lett. 2004, 6, 731-734.

 

43.         Experimental and Computational Investigations of the Properties of Fluorinated Single-Walled Carbon Nanotubes

Bettinger, H. F. Chem. Phys. Chem. 2003, 4, 1283-1289.

 

42.         Thermodynamics of Yield in Boron Nitride Nanotubes

Dumitrica, T.; Bettinger, H. F.; Scuseria, G. E.; Yakobson, B. I. Phys. Rev. B. 2003, 68, 085412.

 

41.         Dehydrophenylnitrenes: Quartet vs. Doublet States

Bettinger, H. F.; Sander, W. J. Am. Chem. Soc. 2003, 125, 9726-9733.

 

40.         Elementary reaction of the phenyl radical, C6H5, with C3H4 isomers, and of benzene, C6H6, with atomic carbon in extraterrestrial environments.

Kaiser, R. I.; Vereecken, L.; Peeters, J.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. Astron. Astrophys. 2003, 406, 386-391.

 

39.         Towards Graphite: Magnetic Properties of Large Polybenzenoid Hydrocarbons.

Moran, D.; Stahl, F.; Bettinger, H. F.; Schaefer, H. F.; Schleyer, P. v. R. J. Am. Chem. Soc. 2003, 125, 6746-6752.

 

38.         Scratching the Surface of Buckminsterfullerene: The Barriers for Stone-Wales Transformation through Symmetric and Asymmetric Transition States

Bettinger, H. F.; Yakobson, B. I.; Scuseria, G. E., J. Am. Chem. Soc. 2003, 125, 5572-5580.

 

37.         Oxidation of Matrix-isolated Silylenes

Sander, W.; Bettinger, H. F.; Bornemann, H.; Trommer, M.; Zielinski, M. in: Silicon Chemistry, Jutzi, P.; Schubert, U., Ed.; Wiley-VCH: Weinheim 2003. p. 58-70.

 

36.         Pathways for the Thermal Decomposition of C60H2

Bettinger, H. F.; Rabuck, A. D.; Scuseria, G. E.; Wang, N.-X.; Litosh, V. A.; Saini, R. K.; Billups, W. E. Chem. Phys. Lett. 2002, 360, 509-514.

 

35.         Reactions of Chemically Activated C9H9† Species I: The Product Distribution of the Reaction of Phenyl Radicals with Propyne

Vereecken, L.; Bettinger, H. F.; Peeters, J. Phys. Chem. Chem. Phys. 2002, 4, 2019-2027.

 

34.         Gas Phase Detection of the Elusive Benzoborirene Molecule

Kaiser, R. I.; Lee, Y. T.; Bettinger, H. F. Angew. Chem. 2002, 114, 2456.

 

33.         Quantum Chemical Study of the Reaction of Phenyl Radicals with Propyne

Vereecken, L.; Peeters, J.; Bettinger, H. F.; Kaiser, R. I.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 2002, 124, 2781-2789.

 

32.         Ring, Chain, and Cluster Compounds in the Cl-Ga-N-H system and their role in GaN ClVPE

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. Inorg. Chem. 2002, 41, 738-747.

 

31.         A combined crossed beam, ab initio, and RRKM investigation of reaction of carbon species with aromatic molecules I: benzene, C6H6(X1A1g) and d6-benzene, C6D6(X1A1g)

I. Hahndorf, Y. T. Lee, R. I. Kaiser, L. Vereecken, J. Peeters, H. F. Bettinger, P. R. Schreiner, P. v. R. Schleyer, W. D. Allen; H. F. Schaefer J. Chem. Phys. 2002, 116, 3248-3262.

 

30.         Mechanically induced defects in BN nanotubes

Bettinger, H. F.; Dumitrica, T.; Scuseria, G. E.; Yakobson, B. I. Phys. Rev. B. 2002, 65, 041406.

 

29.         The Thermochemistry of Fluorinated Single Wall Carbon Nanotubes

Bettinger, H. F.; Kudin, K. N.; Scuseria, G. E. J. Am. Chem. Soc. 2001, 123, 12849-12856.

 

28.         Formation, Isolation, Spectroscopic Properties, and Calculated Properties of Some Isomers of C60H36

Nossal, J.; Saini, R. K.; Sadana, A. K.; Bettinger, H. F.; Alemany, L. B.; Scuseria, G. E.; Billups, W. E.; Saunders, M.; Kong, A.; Weisemann, R. J. Am. Chem. Soc. 2001, 123, 8482-8495.

 

27.         Reactions of 2,5-Cyclohexadienylidenes Investigated by Direct Spectroscopic Methods.

Sander, W.; Bettinger, H. F. In: Advances in Carbene Chemistry, Vol. 3, Brinker, U. H. (Ed.), Elsevier, Amsterdam, 2001, pp. 159-203.

 

26.         DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. II. Structures of the Oligomers and Thermodynamics of the Association Processes.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Phys. Chem. A, 2001, 105, 3249-3258.

 

25.         DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. I. Thermodynamics of the Elimination Reactions.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Phys. Chem. A, 2001, 105, 3240-3248.

 

24.         The reaction of the Ethynyl Radical, C2H, with Methylacetylene, CH3CCH, under single collision conditions: Implications for Astrochemistry.

Stahl, F.; Schleyer, P. v. R.; Bettinger, H. F.; Kaiser, R. I.; Lee, Y. T.; Schaefer, H. F. J. Chem. Phys. 2001, 114, 3476.

 

23.         A Theoretical Approach to the Single Source Precursor Concept: Quantum Chemial Modeling of Gas Phase Reactions.

Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F. J. Cryst. Growth 2001, 222, 170-182.

 

22.         Fluorinated (10,10) and (18,0) Single-Wall Carbon Nanotubes

Kudin, K. N.; Bettinger, H. F.; Scuseria, G. E. Phys. Rev. B. 2001, 63, 045413.

 

21.         Neutral-Neutral Reactions in the Interstellar Medium III: Formation of Nitriles via Reactions of Cyano Radicals, CN(X2S+), with Unsaturated Hydrocarbons.

Balucani, N.; Asvany, O.; Huang, L. C. L.; Lee, Y. T.; Kaiser, R. I.; Osamura, Y.; Bettinger, H. F. Astrophys. J. 2000, 545, 892-906.

 

20.         The Infra Red Spectrum of the Two Major Isomers of [84]Fullerene, C84

Bettinger, H. F.; Scuseria, G. E. Chem. Phys. Lett. 2000, 332, 35-42.

 

19.         The reaction of benzene with ground state carbon atoms, C(3Pj)

Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F.; Kaiser, R. I.; Lee, Y. T. J. Chem. Phys. 2000, 113, 4250-4264.

 

18.         Crossed beam reaction of phenyl radicals with unsaturated hydrocarbon molecules. I. Chemical dynamics of phenylmethylacetylene (C6H5CCCH3; X1A') formation from the reaction of C6H5(X2A1) with methylacetylene, CH3CCH(X1A1)

Kaiser, R. I.; Asvany, O.; Lee, Y. T.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Chem. Phys. 2000, 112, 4994-5001.

 

17.         Crossed beam reaction of cyano radicals with hydrocarbon molecules II: Chemical dynamics of 1-cyano-1-methylallene (CNCH3CCCH2; X1A’) formation from the reaction of CN(X2S+) with dimethylacetylene, CH3CCCH3 (X1A1’)

Balucani, N.; Asvany, O.; Chang, A. H. H.; Lin, S. H.; Lee, Y. T.; Kaiser, R. I.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Chem. Phys. 1999, 111, 7472-7479.

 

16.         Crossed-beam reaction of cyano radicals with hydrocarbon molecules I: Chemical dynamics of cyanobenzene (C6H5CN; X1A1) and perdeutero cyanobenzene (C6D5CN; X1A1) formation from the reaction of CN(X2S+) with benzene, C6H6 (X1A1g), and d6-benzene, C6D6(X1A1g)

Balucani, N.; Asvany, O.; Chang, A. H. H.; Lin, S. H.; Lee, Y. T.; Kaiser, R. I.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Chem. Phys. 1999, 111, 7457-7471.

 

15.         The Thermodynamic Stabilities of Tricyclic Tetraene C12H12 Hydrocarbons

Bettinger, H. F.; Pak, C.; Xie, Y.; Schaefer, H. F.; Schleyer, P. v. R. J.Chem. Soc., Perkin Trans. 2 1999, 2377-2381.

 

14.         Structural Isomerization of Cyclopropane: A New Mechanism through Propylidene

Bettinger, H. F.; Rienstra-Kiracofe, J. C.; Hoffman, B. C.; Schaefer, H. F.; Baldwin, J. E.; Schleyer, P. v. R. Chem. Comm. 1999, 1515-1516.

 

13.         The Role of the Terminal Atoms in the Donor – Acceptor Complexes MX3–D between Group 13 (Al, Ga, and In) Halides (F, Cl, Br, and I) and Group 15 (N, P, and As) Hydrides and Halides

Timoshkin, A. Y.; Suvorov, A. V.; Bettinger, H. F.; Schaefer, H. F. J. Am. Chem. Soc. 1999, 121, 5687-5699.

 

12.         Aza[10]annulene: Next higher aromatic homologue of pyridine.

Bettinger, H. F.; Sulzbach, H. M.; Schleyer, P. v. R.; Schaefer, H. F. J. Org. Chem. 1999, 64, 3278-3280.

 

11.         Crossed beam reaction of atomic carbon, C(3Pj), with d6-benzene, C6D6(X1A1): Observation of the perdeutero-1,2-didehydrocycloheptatrienyl radical C7H5 (X2B2)

Kaiser, R. I.; Hahndorf, I.; Huang, L. C. L.; Lee, Y. T.; Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F. J. Chem. Phys. 1999, 110, 6091-6094.

 

10.         Tetradehydrobenzenes: Singlet-Triplet Energy Separations and Vibrational Frequencies

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1999, 121, 2829-2835.

 

9.           NF5 – Viable or Not?

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 11439.

 

8.           Rearrangements on the C6H6 Potential Energy Surface and the Topomerization of Benzene

Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 5741-5750.

 

7.           Tetraphenyldihydrocyclobutaarenes - What causes the extremely long 1.72 Å CC single bond?

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F., Chem. Commun. 1998, 769-770.

 

6.           Carbenes – A Testing Ground for Electronic Structure Methods

Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F. In: TheEncyclopedia of Computational Chemistry, Schleyer, P. v.R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F. and Schreiner, P. R., Ed.; John Wiley & Sons: Chichester, 1998, p. 183-196.

 

5.           [36](1,2,3,4,5,6)Cyclophane: A Molecular Pinwheel and Its Correlated Inversion: NMR and Energetic Considerations

Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F. J. Am. Chem. Soc. 1998, 120, 1074-1075.

 

4.           Computational Analyses of Prototype Carbene Structures and Reactions

Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F. In: Modern Electronic Structure Theory and Applications in Organic Chemistry, Davidson, E. R., Ed.; World Scientific: Singapore, 1997, p 89-170.

 

3.           Ring Opening of Substituted Cyclopropylidenes and Cyclic Allenes

Bettinger, H. F.; Schleyer, P. v. R.; Schreiner, P. R.; Schaefer, H. F. J. Org. Chem. 1997, 62, 9267-9275.

 

2.           The Chemical Vapor Deposition of Aluminum Nitride: Unusual Cluster Formation in the Gas Phase

Timoshkin, A.; Bettinger, H. F.; Schaefer, H. F. J. Am. Chem. Soc. 1997, 119, 5668-5678.

 

1.           Ring Opening of Cyclopropylidene and the Internal Rotation of Allene

Bettinger, H. F.; Schreiner, P. R.; Schleyer, P. v. R.; Schaefer, H. F. J. Phys. Chem. 1996, 100, 16147-16154.

 

 

Book Reviews

 

2.           Carbon Nanotubes. Basic Concepts and Physical Properties, S. Reich, C. Thomsen, and J. Maultzsch, Wiley-VCH, Weinheim, 2004. Reviewed by H. F. Bettinger for Chem. Phys. Chem. 2004, 5, 1914−1915.

 

1.           Introduction to Quantum Chemistry, M. A. Ratner and G. C. Schatz, Prentice Hall, Upper Saddle Ricer, N. J., 2001. Reviewed by H. F. Bettinger and G. E. Scuseria for Phys. Today 2001, 54(3).